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3-{[(Tert-butoxy)carbonyl]amino}adamantane-1-carboxylic acid
3-(Boc-amino)-adamantane-1-carboxylic acid · 3-((Tert-butoxycarbonyl)amino)adamantane-1-carboxylic acid · Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-
![3-{[(Tert-butoxy)carbonyl]amino}adamantane-1-carboxylic acid の分子構造式](/img/chemical/67321908.png)
識別子と物理属性
| CAS No. | 71740-76-6 |
|---|---|
| 分子式 | C16H25NO4 |
| 平均分子量 | 295.37 g/mol |
| 単同位体質量 | 295.17835828 g/mol |
| SMILES | CC(C)(C)OC(=O)NC12CC3CC(C1)CC(C(=O)O)(C3)C2 |
| InChIKey | UQFIEGHBAUBUKC-UHFFFAOYSA-N |
| PubChem CID | 67321908 |
| EC No. | 868-699-2 |
化学・物理的性質
| XLogP | 2.3 |
|---|---|
| 極性表面積 | 75.6 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 4 |
| 重原子数 | 21 |
| 形式電荷 | 0 |
| 複雑度 | 465 |
| 融点 | 180-181 °C |
| 沸点 | 443.1±24.0 °C(Predicted) |
| 密度 | 1.21±0.1 g/cm3(Predicted) |
| pKa（酸解離定数） | 4.65±0.40(Predicted) |
| InChI | InChI=1S/C16H25NO4/c1-14(2,3)21-13(20)17-16-7-10-4-11(8-16)6-15(5-10,9-16)12(18)19/h10-11H,4-9H2,1-3H3,(H,17,20)(H,18,19) |
| InChIKey | UQFIEGHBAUBUKC-UHFFFAOYSA-N |
| SMILES | C12(C(O)=O)CC3CC(CC(NC(OC(C)(C)C)=O)(C3)C1)C2 |
安全性と法規制
| GHS 分類 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 危険有害性情報 | コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H315 |
用途
使用
3-((tert-butoxycarbonyl)amino)adamantane-1-carboxylic acid is an organic compound containing an adamantane skeleton. It is primarily used as a pharmaceutical intermediate and an amino-protected synthetic building block. It is suitable for the construction of drug candidate molecules, the preparation of amide derivatives, and structural optimization studies.